- InChI
- InChI=1S/C15H28O4/c1-11(2)7-6-8-18-14(16)10-15(17)19-13(5)9-12(3)4/h11-13H,6-10H2,1-5H3
- InChI Key
- XTUUJWALOHOZOX-UHFFFAOYSA-N
- Formula
- C15H28O4
- SMILES
-
CC(C)CCCOC(=O)CC(=O)OC(C)CC(C)
C - Molecular Weight1
- 272.38
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1037.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.26 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.334 | Crippen Calculated Property | |
| McVol | 237.090 | ml/mol | McGowan Calculated Property |
| Inp | [1647.00; 1647.00] |
|
|
| Inp | 1647.00 | NIST | |
| Inp | 1647.00 | NIST | |
| Tboil | 544.46 | K | Relay (1.0) Calculated Property |
| Tc | 728.37 | K | Relay (1.0) Calculated Property |
| Tfus | 209.24 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [664.19; 754.67] | J/mol×K | [657.92; 835.79] |
|
| Cp,gas | 664.19 | J/mol×K | 657.92 | Joback Calculated Property |
| Cp,gas | 681.47 | J/mol×K | 687.56 | Joback Calculated Property |
| Cp,gas | 697.86 | J/mol×K | 717.21 | Joback Calculated Property |
| Cp,gas | 713.36 | J/mol×K | 746.85 | Joback Calculated Property |
| Cp,gas | 727.99 | J/mol×K | 776.50 | Joback Calculated Property |
| Cp,gas | 741.76 | J/mol×K | 806.14 | Joback Calculated Property |
| Cp,gas | 754.67 | J/mol×K | 835.79 | Joback Calculated Property |
| η | [0.0000691; 0.0082962] | Pa×s | [298.47; 657.92] |
|
| η | 0.0082962 | Pa×s | 298.47 | Joback Calculated Property |
| η | 0.0019171 | Pa×s | 358.38 | Joback Calculated Property |
| η | 0.0006740 | Pa×s | 418.29 | Joback Calculated Property |
| η | 0.0003079 | Pa×s | 478.19 | Joback Calculated Property |
| η | 0.0001675 | Pa×s | 538.10 | Joback Calculated Property |
| η | 0.0001029 | Pa×s | 598.01 | Joback Calculated Property |
| η | 0.0000691 | Pa×s | 657.92 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Malonic acid, isohexyl 4-methylpent-2-yl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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